ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C39H59N5O7S — CID 155805538

About ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 155805538) has the molecular formula C39H59N5O7S and a molecular weight of 742.00 g/mol. Its IUPAC name is ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

• Compound Name: ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• PubChem CID: 155805538
• Molecular Formula: C39H59N5O7S
• Molecular Weight: 742.00 g/mol
• Exact Mass: 741.41
• IUPAC Name: ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• SMILES: CCCC[C@H](NC(=O)[C@H]1CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OCC)cs1)C(C)C
• InChI: InChI=1S/C39H59N5O7S/c1-9-11-18-30(41-36(47)32-19-15-20-43(32)7)38(48)44(8)33(25(3)4)23-34(51-27(6)45)37-42-31(24-52-37)35(46)40-29(21-26(5)39(49)50-10-2)22-28-16-13-12-14-17-28/h12-14,16-17,24-26,29-30,32-34H,9-11,15,18-23H2,1-8H3,(H,40,46)(H,41,47)/t26-,29+,30-,32+,33+,34+/m0/s1
• InChIKey: KPIARVYSTCFNSP-VCZAABBESA-N
• XLogP: 5.32
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.00
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The IUPAC name of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 155805538) is ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

What is the SMILES notation for ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The canonical SMILES for ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is CCCC[C@H](NC(=O)[C@H]1CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OCC)cs1)C(C)C.

What is the InChIKey of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The InChIKey is KPIARVYSTCFNSP-VCZAABBESA-N. The full InChI is InChI=1S/C39H59N5O7S/c1-9-11-18-30(41-36(47)32-19-15-20-43(32)7)38(48)44(8)33(25(3)4)23-34(51-27(6)45)37-42-31(24-52-37)35(46)40-29(21-26(5)39(49)50-10-2)22-28-16-13-12-14-17-28/h12-14,16-17,24-26,29-30,32-34H,9-11,15,18-23H2,1-8H3,(H,40,46)(H,41,47)/t26-,29+,30-,32+,33+,34+/m0/s1.

What are the key properties of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 742.00 g/mol, XLogP of 5.32, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 155805538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).